rcps-buildscripts
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UCL-RITS
Scripts to automate package builds on RC Platforms
EPSRC work. Will need an Nvidia FFTW build (trivial): https://github.com/owainkenwayucl/install-scripts/tree/master/scripts/fftw Then VASP needs correct makefile.include file from Owain's test build.
The latest R version currently on the clusters (R 4.1.1) cannot install the nlmixr package (Nonlinear Mixed Effects Models in Population PK/PD) as it depends on at least one other...
For EPSRC. The CRAY PE is short-term available in a Singularity container on Myriad for testing. ``` # helps set up Singularity env appropriately module load singularity-env/1.0.0 singularity run /shared/ucl/apps/CrayPE/CrayPE...
See if B01 fixes the Linda problems we have with Gaussian 16 A03, which uses Linda 9.0. (IN:03401209) Linda jobs were failing with `failed to open execfile` (which is `l302.exel`...
IN:05182413 We don't have a recent plumed for any of the 2021 versions, may as well do this centrally rather than just in the user's home. This version of GROMACS...
IN: 04932896 1) In the modulefile for `r/4.1.1-openblas/gnu-10.2.0`, this line needs to be changed: ``` setenv OMPI_MCA_btl tcp,sm,self ``` to ``` setenv OMPI_MCA_btl tcp,vader,self ``` (No `sm` for OpenMPI 4)....
We need to install the latest version of R and Bioconductor on the clusters and RStudio services as users are beginning to use packages that depend on R 4.1 eg...
Child of https://github.com/UCL-RITS/RCAS-Team/issues/4
